CAS号:72581-71-6-异水飞蓟宾 - CID 21723007-科华智慧

1. 主信息

英文名:	CID 21723007
中文名:	异水飞蓟宾
CAS编号:	72581-71-6
化学分子式：	C₂₅H₂₂O₁₀
化学分子量：	482.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
来源：	-
结构类型：	-
其它名称或标识：	isosilybin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	640	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 57 61 0 1 0 0 0 0 0999 V2000 -1.3058 0.1305 -1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 0.4617 0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -0.7096 0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 2.9565 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -2.3439 -2.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 2.6642 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 1.1950 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3381 -1.4403 1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 -3.4973 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9763 0.1862 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 0.7199 -0.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7079 -0.1690 -1.5266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9305 0.5712 0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4140 0.5311 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 1.7014 -0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6807 0.3249 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 0.4724 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 0.5743 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 0.3675 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -1.6771 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 0.6516 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 1.6612 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 0.6199 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 0.3150 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -0.7932 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 -0.3755 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 1.3904 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 0.1483 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 -2.0762 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7988 -0.5091 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0565 1.2565 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -2.2459 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -1.1355 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6209 0.3069 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 -2.2338 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 1.7752 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 0.0898 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 0.7059 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.6108 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 0.2507 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -1.9652 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -2.0225 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 0.7744 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 0.7210 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 -0.9922 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 2.1324 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -2.9404 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 3.6393 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 1.8983 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 -1.2732 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -3.2983 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 2.0349 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 -4.1454 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 0.8309 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7982 -2.8553 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -1.6232 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0293 -2.9176 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1

4.3 InChlKey

FDQAOULAVFHKBX-DBMPWETRSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 4.5 0 0
M  V30 2 O 6.9282 4 0 0
M  V30 3 C 6.9282 3 0 0
M  V30 4 C 7.79423 2.5 0 0
M  V30 5 C 7.79423 1.5 0 0
M  V30 6 C 6.9282 1 0 0
M  V30 7 C 6.06218 1.5 0 0
M  V30 8 C 6.06218 2.5 0 0
M  V30 9 C 5.19615 1 0 0
M  V30 10 C 5.19615 -1.77636e-15 0 0
M  V30 11 O 4.33013 -0.5 0 0
M  V30 12 C 3.4641 -2.22045e-16 0 0
M  V30 13 C 3.4641 1 0 0
M  V30 14 O 4.33013 1.5 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 1.73205 -7.77156e-16 0 0
M  V30 18 C 2.59808 -0.5 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C -1.77636e-15 -2 0 0
M  V30 22 O -2.66454e-15 -3 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -2 0 0
M  V30 25 C -2.59808 -1.5 0 0
M  V30 26 C -2.59808 -0.5 0 0
M  V30 27 C -1.73205 6.66134e-16 0 0
M  V30 28 C -0.866025 -0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 O -3.4641 1.33227e-15 0 0
M  V30 31 O -1.73205 -3 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 C 6.06218 -0.5 0 0
M  V30 34 O 6.06218 -1.5 0 0
M  V30 35 O 8.66025 3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 35
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 33
M  V30 15 1 11 12
M  V30 16 1 12 18
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 15
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 19
M  V30 24 1 19 29
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 32
M  V30 28 2 21 22
M  V30 29 1 21 23
M  V30 30 1 23 28
M  V30 31 2 23 24
M  V30 32 1 24 25
M  V30 33 1 24 31
M  V30 34 2 25 26
M  V30 35 1 26 27
M  V30 36 1 26 30
M  V30 37 2 27 28
M  V30 38 1 28 29
M  V30 39 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型